In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP06019FJA
Common Name	PI(38:0/38:0)
Systematic Name	1-2-di-octatriacontanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(76:0); PI(38:0/38:0)
Exact Mass	1427.2144 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C85H167O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	OKYYKMRFROFIBX-ITXADEMZSA-N
InChI	InChI=1S/C85H167O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41- 43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-78(86)95-75-77(76-96-99(93,94)98 -85-83(91)81(89)80(88)82(90)84(85)92)97-79(87)74-72-70-68-66-64-62-60-58-56-54-5 2-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h77,80- 85,88-92H,3-76H2,1-2H3,(H,93,94)/t77-,80?,81-,82?,83?,84?,85-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@ H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)